Modeling hydrogen separation in high temperature silica membrane systems

In this work, a working model is proposed of molecular sieve silica (MSS) multistage membrane systems for CO cleanup at high temperatures (up to 500 degrees C) in a simulated fuel cell fuel processing system. Gases are described as having little interactions with each other relative to the pore walls due to low isosteric heat of adsorption on silica surfaces and high temperatures. The Arrhenius function for activated transport of pure gases was used to predict mixture concentration in the permeate and retentate streams. Simulation predicted CO could be reduced to levels below the required 50 ppmv for polymer electrolyte membrane fuel cell anodes at a stage H-2/CO selectivity of higher than 40 in 4 series membrane units. Experimental validation showed predicting mixture concentrations required only pure gas permeation data. This model has significant application for setting industrial stretch targets and as a robust basis for complex membrane model configurations. (c) 2006 American Institute of Chemical Engineers.

Modeling the optical constants of AlxGa1-xAs alloys

The extension of Adachi's model with a Gaussian-like broadening function, in place of Lorentzian, is used to model the optical dielectric function of the alloy AlxGa1-xAs. Gaussian-like broadening is accomplished by replacing the damping constant in the Lorentzian line shape with a frequency dependent expression. In this way, the comparative simplicity of the analytic formulas of the model is preserved, while the accuracy becomes comparable to that of more intricate models, and/or models with significantly more parameters. The employed model accurately describes the optical dielectric function in the spectral range from 1.5 to 6.0 eV within the entire alloy composition range. The relative rms error obtained for the refractive index is below 2.2% for all compositions. (C) 1999 American Institute of Physics. [S0021-8979(99)00512-5].

Modeling the optical properties of AlSb, GaSb, and InSb

Optical constants of AlSb, GaSb, and InSb are modeled in the 1-6 eV spectral range. We employ an extension of Adachi's model of the optical constants of semiconductors. The model takes into account transitions at E-0, E-0 + Delta(0), E-1, and E-1 + Delta(1) critical points, as well as higher-lying transitions which are modeled with three damped harmonic oscillators. We do not consider indirect transitions contribution, since it represents a second-order perturbation and its strength should be low. Also, we do not take into account excitonic effects at E-1, E-1 + Delta(1) critical points, since we model the room temperature data. In spite of fewer contributions to the dielectric function compared to previous calculations involving Adachi's model, our calculations show significantly improved agreement with the experimental data. This is due to the two main distinguishing features of calculations presented here: use of adjustable line broadening instead of the conventional Lorentzian one, and employment of a global optimization routine for model parameter determination.

Modeling of heat transfer in fluidized-bed coating of cylinders

A numerical model of heat transfer in fluidized-bed coating of solid cylinders is presented. By defining suitable dimensionless parameters, the governing equations and its associated initial and boundary conditions are discretized using the method of orthogonal collocation and the resulting ordinary differential equations simultaneously solved for the dimensionless coating thickness and wall temperatures. Parametric Studies showed that the dimensionless coating thickness and wall temperature depend on the relative heat capacities of the polymer powder and object, the latent heat of fusion and the size of the cylinder. Model predictions for the coating thickness and wall temperature compare reasonably well with numerical predictions and experimental coating data in the literature and with our own coating experiments using copper cylinders immersed in nylon-11 and polyethylene powders. (C) 2001 Elsevier Science Ltd. All rights reserved.

Application of the Williams-Landel-Ferry model to the viscosity-temperature relationship of Australian honeys

The rheological behaviour of nine unprocessed Australian honeys was investigated for the applicability of the Williams-Landel-Ferry (WLF) model. The viscosity of the honeys was obtained over a range of shear rates (0.01-40 s(-1)) from 2degrees to 40 degreesC, and all the honeys exhibited Newtonian behaviour with viscosity reducing as the temperature was increased. The honeys with high moisture were of lower viscosity, The glass transition temperatures of the honeys, as measured with a differential scanning calorimeter (DSC), ranged from -40degrees to -46 degreesC, and four models (WLF. Arrhenius, Vogel-Tammann-Fulcher (VTF), and power-law) were investigated to describe the temperature dependence of the viscosity. The WLF was the most suitable and the correlation coefficient averaged 0.999 +/- 0.0013 as against 0.996 +/- 0.0042 for the Arrhenius model while the mean relative deviation modulus was 0-12% for the WLF model and 10-40% for the Arrhenius one. With the universal values for the WLF constants, the temperature dependence of the viscosity was badly predicted. From non-linear regression analysis, the constants of the WLF models for the honeys were obtained (C-1 = 13.7-21.1: C-2 = 55.9-118.7) and are different from the universal values. These WLF constants will be valuable for adequate modeling of the rheology of the honeys, and they can be used to assess the temperature sensitivity of the honeys. (C) 2002 Elsevier Science Ltd. All rights reserved.

Modeling of gas adsorption equilibrium over a wide range of pressure: A thermodynamic approach based on equation of state

A thermodynamic approach based on the Bender equation of state is suggested for the analysis of supercritical gas adsorption on activated carbons at high pressure. The approach accounts for the equality of the chemical potential in the adsorbed phase and that in the corresponding bulk phase and the distribution of elements of the adsorption volume (EAV) over the potential energy for gas-solid interaction. This scheme is extended to subcritical fluid adsorption and takes into account the phase transition in EAV The method is adapted to gravimetric measurements of mass excess adsorption and has been applied to the adsorption of argon, nitrogen, methane, ethane, carbon dioxide, and helium on activated carbon Norit R I in the temperature range from 25 to 70 C. The distribution function of adsorption volume elements over potentials exhibits overlapping peaks and is consistently reproduced for different gases. It was found that the distribution function changes weakly with temperature, which was confirmed by its comparison with the distribution function obtained by the same method using nitrogen adsorption isotherm at 77 K. It was shown that parameters such as pore volume and skeleton density can be determined directly from adsorption measurements, while the conventional approach of helium expansion at room temperature can lead to erroneous results due to the adsorption of helium in small pores of activated carbon. The approach is a convenient tool for analysis and correlation of excess adsorption isotherms over a wide range of pressure and temperature. This approach can be readily extended to the analysis of multicomponent adsorption systems. (C) 2002 Elsevier Science (USA).

Surface stickiness of drops of carbohydrate and organic acid solutions during convective drying: Experiments and modeling

Drying kinetics of low molecular weight sugars such as fructose, glucose, sucrose and organic acid such as citric acid and high molecular weight carbohydrate such as maltodextrin (DE 6) were determined experimentally using single drop drying experiments as well as predicted numerically by solving the mass and heat transfer equations. The predicted moisture and temperature histories agreed with the experimental ones within 6% average relative (absolute) error and average difference of +/- 1degreesC, respectively. The stickiness histories of these drops were determined experimentally and predicted numerically based on the glass transition temperature (T-g) of surface layer. The model predicted the experimental observations with good accuracy. A nonsticky regime for these materials during spray drying is proposed by simulating a drop, initially 120 mum in diameter, in a spray drying environment.

Modeling of hardening and softening processes in Mg alloys

The tensile deformation behavior of a range of supersaturated Mg-Al solid solutions and an as-cast magnesium alloy AM60 has been studied. The Mg-Al alloys were tested at room temperature while the alloy AM60 was tested in the temperature range 293-573 K. The differences in the deformation behavior of the alloys is discussed in terms of hardening and softening processes. In order to identify which processes were active, the stress dependence of the strain-hardening coefficient was assessed using Lukac and Balik's model of hardening and softening. The analysis indicates that hardening involves solid solution hardening and interaction with forest dislocations and non-dislocation obstacles such as second phase particles. Cross slip is not a significant recovery process in the temperature range 293-423 K. At temperatures between 473 and 523 K the analysis suggests that softening is controlled by cross slip and climb of dislocations. At temperatures above 523 K softening seems to be controlled by dynamic recrystallisation. (C) 2004 Elsevier B.V. All rights reserved.

Modeling of optical detection of spin-polarized carrier injection into light-emitting devices

We investigate the emission of multimodal polarized light from light emitting devices due to spin-aligned carrier injection. The results are derived through operator Langevin equations, which include thermal and carrier-injection fluctuations, as well as nonradiative recombination and electronic g-factor temperature dependence. We study the dynamics of the optoelectronic processes and show how the temperature-dependent g factor and magnetic field affect the degree of polarization of the emitted light. In addition, at high temperatures, thermal fluctuation reduces the efficiency of the optoelectronic detection method for measuring the degree of spin polarization of carrier injection into nonmagnetic semicondutors.

Optimization of co-current spray drying process of sugar-rich foods. Part I - Moisture and glass transition temperature profile during drying

A steady state mathematical model for co-current spray drying was developed for sugar-rich foods with the application of the glass transition temperature concept. Maltodextrin-sucrose solution was used as a sugar-rich food model. The model included mass, heat and momentum balances for a single droplet drying as well as temperature and humidity profile of the drying medium. A log-normal volume distribution of the droplets was generated at the exit of the rotary atomizer. This generation created a certain number of bins to form a system of non-linear first-order differential equations as a function of the axial distance of the drying chamber. The model was used to calculate the changes of droplet diameter, density, temperature, moisture content and velocity in association with the change of air properties along the axial distance. The difference between the outlet air temperature and the glass transition temperature of the final products (AT) was considered as an indicator of stickiness of the particles in spray drying process. The calculated and experimental AT values were close, indicating successful validation of the model. (c) 2004 Elsevier Ltd. All rights reserved.

Numerical modeling of 11.1 T MRI of a human head using MoM/FDTD methods

In a recent study, severe distortions in the proton images of an excised, fixed, human brain in an 11.1 Tesla/40 cm MR instrument have been observed, and the effect modeled on phantom images using a finite difference time domain (FDTD) model. in the present study, we extend these simulations to that of a complete human head, employing a hybrid FDTD and method of moments (MoM) approach, which provides a validated method for simulating biological samples in coil structures. The effect of fixative on the image distortions is explored. importantly, temperature distributions within the head are also simulated using a bioheat method based on parameters derived from the electromagnetic simulations. The MoM/FDTD simulations confirm that the transverse magnetic field (B,) from a ReCav resonator exhibits good homogeneity in air but strong inhomogeneity when loaded with the head with or without fixative. The fixative serves to increase the distortions, but they are still significant for the in vivo simulations. The simulated signal intensity (SI) distribution within the sample confirm the distortions in the experimental images are caused by the complex interactions of the incident electromagnetic fields with tissue, which is heterogeneous in terms of conductivity and permittivity. The temperature distribution is likewise heterogeneous, raising concerns regarding hot spot generation in the sample that may exceed acceptable levels in future in vivo studies. As human imaging at 11.1 T is some time away, simulations are important in terms of predicting potential safety issues as well as evaluating practical concerns about the quality of images. Simulation on a whole human head at 11.1 T implies the wave behavior presents significant engineering challenges for ultra-high-field (UHF) MRI. Novel strategies will have to be employed in imaging technique and resonator design for UHF MRI to achieve the theoretical signal-to-noise ratio (SNR) improvements it offers over lower field systems. (C) 2005 Wiley Periodicals, Inc.

Modeling of adsorption on nongraphitized carbon surface: GCMC simulation studies and comparison with experimental data

We model nongraphitized carbon black surfaces and investigate adsorption of argon on these surfaces by using the grand canonical Monte Carlo simulation. In this model, the nongraphitized surface is modeled as a stack of graphene layers with some carbon atoms of the top graphene layer being randomly removed. The percentage of the surface carbon atoms being removed and the effective size of the defect ( created by the removal) are the key parameters to characterize the nongraphitized surface. The patterns of adsorption isotherm and isosteric heat are particularly studied, as a function of these surface parameters as well as pressure and temperature. It is shown that the adsorption isotherm shows a steplike behavior on a perfect graphite surface and becomes smoother on nongraphitized surfaces. Regarding the isosteric heat versus loading, we observe for the case of graphitized thermal carbon black the increase of heat in the submonolayer coverage and then a sharp decline in the heat when the second layer is starting to form, beyond which it increases slightly. On the other hand, the isosteric heat versus loading for a highly nongraphitized surface shows a general decline with respect to loading, which is due to the energetic heterogeneity of the surface. It is only when the fluid-fluid interaction is greater than the surface energetic factor that we see a minimum-maximum in the isosteric heat versus loading. These simulation results of isosteric heat agree well with the experimental results of graphitization of Spheron 6 (Polley, M. H.; Schaeffer, W. D.; Smith, W. R. J. Phys. Chem. 1953, 57, 469; Beebe, R. A.; Young, D. M. J. Phys. Chem. 1954, 58, 93). Adsorption isotherms and isosteric heat in pores whose walls have defects are also studied from the simulation, and the pattern of isotherm and isosteric heat could be used to identify the fingerprint of the surface.

Effects of temperature-dependent viscosity variation on entropy generation, heat and fluid flow through a porous-saturated duct of rectangular cross-section

Effect of temperature-dependent viscosity on fully developed forced convection in a duct of rectangular cross-section occupied by a fluid-saturated porous medium is investigated analytically. The Darcy flow model is applied and the viscosity-temperature relation is assumed to be an inverse-linear one. The case of uniform heat flux on the walls, i.e. the H boundary condition in the terminology of Kays and Crawford, is treated. For the case of a fluid whose viscosity decreases with temperature, it is found that the effect of the variation is to increase the Nusselt number for heated walls. Having found the velocity and the temperature distribution, the second law of thermodynamics is invoked to find the local and average entropy generation rate. Expressions for the entropy generation rate, the Bejan number, the heat transfer irreversibility, and the fluid flow irreversibility are presented in terms of the Brinkman number, the Péclet number, the viscosity variation number, the dimensionless wall heat flux, and the aspect ratio (width to height ratio). These expressions let a parametric study of the problem based on which it is observed that the entropy generated due to flow in a duct of square cross-section is more than those of rectangular counterparts while increasing the aspect ratio decreases the entropy generation rate similar to what previously reported for the clear flow case.

Simulations of Bose fields at finite temperature

We introduce a time-dependent projected Gross-Pitaevskii equation to describe a partially condensed homogeneous Bose gas, and find that this equation will evolve randomized initial wave functions to equilibrium. We compare our numerical data to the predictions of a gapless, second order theory of Bose-Einstein condensation [S. A. Morgan, J. Phys. B 33, 3847 (2000)], and find that we can determine a temperature when the theory is valid. As the Gross-Pitaevskii equation is nonperturbative, we expect that it can describe the correct thermal behavior of a Bose gas as long as all relevant modes are highly occupied. Our method could be applied to other boson fields.